第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*Installation [#o44e0a8e]
#Contents
** PIMD + Quantum-ESPRESSO [#v7b0075e]
Here how to compile [[PIMD>https://ccse.jaea.go.jp/softwa...
To use with PIMD, we are forced to use QE 6.2.1.
See also [[the link page>https://qiita.com/cometscome_phy...
Let us suppose the source code is located at
~/PIMD/src
In the home directory make the directory and change direc...
$ mkdir -p PIMD/src/pimd-2.4.0
$ cd PIMD/src/pimd-2.4.0
Then download the source code by typing
$ wget https://ccse.jaea.go.jp/software/PIMD/download/pi...
unntar it
$ tar xvf pimd.2.4.0.tar
and create a directory to compile the program
$ mkdir compile
All the source files are copied from the source directory...
$ cd compile
and
$ cp ../source/* .
In the compile directory, modify "makefile" as follows:
- Compiler
FCMP = mpiifort
- Compiler options
OPTS = -O2 -g -traceback \
-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX...
-static-intel -qopenmp \
-I ${MKLROOT}/include/fftw -w
- Flag for QE
QE = -Dqe
- Compiler options for QE (should be consistent with QE, ...
LIBQE = -L../lib/qe/q-e-qe-6.2.1/qelib -lqe -L.
and
LIBMKL = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
Then generate modules necessary to compile the patched ve...
$ make common_variables.o
Then go to the library directro
$ cd ../lib/qe
and download the QE source code:
$ wget https://github.com/QEF/q-e/archive/qe-6.2.1.zip
Unzip and apply the patch as
$ unzip qe-6.2.1.zip
$ patch -p0 < qe-6.2.1_to_pimdlib.patch
Then buld QE (actually library, not pw.x) as follows:
- Configuration
Execute the following
MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D_...
and modify FFLAGS in ``make.inc`` as:
FFLAGS = -O2 -assume byterecl -g -traceback -qop...
and
FFLAGS_NOMAIN = -nofor_main -xSSE4.2 -axCOMMON-AVX512,...
and add the following to IFLAGS
-I$(MKLROOT)/include/fftw -I../../../compile
with the last path, we don't need to copy "common_variabl...
- Build
$ make pw
Finally we build PIMD by simply executing the followings:
$ cd ../../../compile
$ make
** PIMD + QE + AENET [#v27bd6fb]
Here how to build PIMD with QE and [[AENET>http://ann.ato...
See [[the link page>https://qiita.com/cometscome_phys/ite...
Let's build AENET as follows:
First go to the library directory
$ cd lib/aenet
and download the tar ball
$ wget http://ann.atomistic.net/files/aenet-2.0.3.tar.bz2
and untar it
$ tar jxvf aenet-2.0.3.tar.bz2
Go to the source directory
$ cd aenet-2.0.3
and apply the patch as
$ patch -u -p1 -d src < ../src.patch
Then we first compile the L-BFGS library.
Go to the lib/ directory
$ cd lib
Change the compiler as appropriate (I use ifort in this c...
FC = ifort -c
Change the compiler option as well, for e.g.,
FCFLAGS = -O2 -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE...
and build
$ make
Then go to the source directory
$ cd ../src
modify "makefiles/Makefile.ifort_intelmpi": I add the fol...
-O2 -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE...
and make
$ make -f makefiles/Makefile.ifort_intelmpi lib
Then go to the compile/ directory
$ cd ../../../compile
and edit makefile. Activate aenet by
AENET = -Daenet
and set the path to the library as
LIBAENET = -I../lib/aenet/aenet-2.0.3/src \
../lib/aenet/aenet-2.0.3/src/libaenet.a \
../lib/aenet/aenet-2.0.3/lib/liblbfgsb.a
and make:
$ make
If PIMD+QE is already created do the following:
$ make clean; make
終了行:
*Installation [#o44e0a8e]
#Contents
** PIMD + Quantum-ESPRESSO [#v7b0075e]
Here how to compile [[PIMD>https://ccse.jaea.go.jp/softwa...
To use with PIMD, we are forced to use QE 6.2.1.
See also [[the link page>https://qiita.com/cometscome_phy...
Let us suppose the source code is located at
~/PIMD/src
In the home directory make the directory and change direc...
$ mkdir -p PIMD/src/pimd-2.4.0
$ cd PIMD/src/pimd-2.4.0
Then download the source code by typing
$ wget https://ccse.jaea.go.jp/software/PIMD/download/pi...
unntar it
$ tar xvf pimd.2.4.0.tar
and create a directory to compile the program
$ mkdir compile
All the source files are copied from the source directory...
$ cd compile
and
$ cp ../source/* .
In the compile directory, modify "makefile" as follows:
- Compiler
FCMP = mpiifort
- Compiler options
OPTS = -O2 -g -traceback \
-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX...
-static-intel -qopenmp \
-I ${MKLROOT}/include/fftw -w
- Flag for QE
QE = -Dqe
- Compiler options for QE (should be consistent with QE, ...
LIBQE = -L../lib/qe/q-e-qe-6.2.1/qelib -lqe -L.
and
LIBMKL = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
Then generate modules necessary to compile the patched ve...
$ make common_variables.o
Then go to the library directro
$ cd ../lib/qe
and download the QE source code:
$ wget https://github.com/QEF/q-e/archive/qe-6.2.1.zip
Unzip and apply the patch as
$ unzip qe-6.2.1.zip
$ patch -p0 < qe-6.2.1_to_pimdlib.patch
Then buld QE (actually library, not pw.x) as follows:
- Configuration
Execute the following
MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D_...
and modify FFLAGS in ``make.inc`` as:
FFLAGS = -O2 -assume byterecl -g -traceback -qop...
and
FFLAGS_NOMAIN = -nofor_main -xSSE4.2 -axCOMMON-AVX512,...
and add the following to IFLAGS
-I$(MKLROOT)/include/fftw -I../../../compile
with the last path, we don't need to copy "common_variabl...
- Build
$ make pw
Finally we build PIMD by simply executing the followings:
$ cd ../../../compile
$ make
** PIMD + QE + AENET [#v27bd6fb]
Here how to build PIMD with QE and [[AENET>http://ann.ato...
See [[the link page>https://qiita.com/cometscome_phys/ite...
Let's build AENET as follows:
First go to the library directory
$ cd lib/aenet
and download the tar ball
$ wget http://ann.atomistic.net/files/aenet-2.0.3.tar.bz2
and untar it
$ tar jxvf aenet-2.0.3.tar.bz2
Go to the source directory
$ cd aenet-2.0.3
and apply the patch as
$ patch -u -p1 -d src < ../src.patch
Then we first compile the L-BFGS library.
Go to the lib/ directory
$ cd lib
Change the compiler as appropriate (I use ifort in this c...
FC = ifort -c
Change the compiler option as well, for e.g.,
FCFLAGS = -O2 -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE...
and build
$ make
Then go to the source directory
$ cd ../src
modify "makefiles/Makefile.ifort_intelmpi": I add the fol...
-O2 -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE...
and make
$ make -f makefiles/Makefile.ifort_intelmpi lib
Then go to the compile/ directory
$ cd ../../../compile
and edit makefile. Activate aenet by
AENET = -Daenet
and set the path to the library as
LIBAENET = -I../lib/aenet/aenet-2.0.3/src \
../lib/aenet/aenet-2.0.3/src/libaenet.a \
../lib/aenet/aenet-2.0.3/lib/liblbfgsb.a
and make:
$ make
If PIMD+QE is already created do the following:
$ make clean; make
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